C355-0466 Screening compound: (6Z)-6-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-5-imino-3-methanesulfonyl-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C355-0466 Screening compound: (6Z)-6-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-5-imino-3-methanesulfonyl-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
C355-0466 Screening compound: (6Z)-6-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-5-imino-3-methanesulfonyl-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C355-0466
(6Z)-6-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-5-imino-3-methanesulfonyl-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C355-0466

Molecular Formula

C20H16F3N5O3S2 (C20 H16 F3 N5 O3 S2)

Compound Name

(6Z)-6-({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-5-imino-3-methanesulfonyl-5H,6H,7H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

IUPAC name

(6Z)-6-({25-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methylidene)-5-imino-3-methanesulfonyl-5H6H7H-[124]thiadiazolo[45-a]pyrimidin-7-one

SMILES

Cc1cc(/C=C(/C(N(C(S(C)(=O)=O)=NS2)C2=N2)=N)\C2=O)c(C)n1-c1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C20H16F3N5O3S2/c1-10-7-12(11(2)27(10)14-6-4-5-13(9-14)20(21,22)23)8-15-16(24)28-18(25-17(15)29)32-26-19(28)33(3,30)31/h4-9,24H,1-3H3

InChI Key

XSZLTAWMZVCJPF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14751307

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.117

Distribution Coefficient, logD

2.105

Water Solubility, LogSw

-3.02

Polar Surface Area

83.684

Acid Dissociation Constant (pKa)

24.37

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C355-0466 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C355-0466 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C355-0466?
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What is the minimum amount of C355-0466 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C355-0466
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C355-0466
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C355-0466 available by request